4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid

C15H11FN2O2 — CID 106699568

IUPAC4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid
SMILESN#Cc1ccccc1NCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H11FN2O2/c16-13-7-10(5-6-12(13)15(19)20)9-18-14-4-2-1-3-11(14)8-17/h1-7,18H,9H2,(H,19,20)
InChIKeyRDMZLQNKIDRLSM-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.01
Rot. Bonds4

About 4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid

4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid (PubChem CID 106699568) has the molecular formula C15H11FN2O2 and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid
PubChem CID106699568
Molecular FormulaC15H11FN2O2
Molecular Weight270.26 g/mol
Exact Mass270.08
IUPAC Name4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid
SMILESN#Cc1ccccc1NCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H11FN2O2/c16-13-7-10(5-6-12(13)15(19)20)9-18-14-4-2-1-3-11(14)8-17/h1-7,18H,9H2,(H,19,20)
InChIKeyRDMZLQNKIDRLSM-UHFFFAOYSA-N
XLogP3.01
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid
CID 106699964
2-[(3,4-difluorophenyl)methylamino]benzoic acid
CID 43322141
3-[(2-cyanoanilino)methyl]benzamide
CID 28580909
2-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 55204093
methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
2-[(2-cyanophenyl)methylamino]benzoic acid
CID 107935866
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid
CID 81317628
2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile
CID 66473176
5-[(2-bromoanilino)methyl]-2-fluorobenzonitrile
CID 103756645
4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid
CID 107607122

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid (CID 106699568) is 4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid is N#Cc1ccccc1NCc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid?
The InChIKey is RDMZLQNKIDRLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2/c16-13-7-10(5-6-12(13)15(19)20)9-18-14-4-2-1-3-11(14)8-17/h1-7,18H,9H2,(H,19,20).
What are the key properties of 4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid?
4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid has a molecular weight of 270.26 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).